4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid

C11H8F3N3O2 — CID 107333295

IUPAC4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid
SMILESCn1nncc1-c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2/c1-17-9(5-15-16-17)6-2-3-7(10(18)19)8(4-6)11(12,13)14/h2-5H,1H3,(H,18,19)
InChIKeyYBIKJVFUCNEOBU-UHFFFAOYSA-N
MW271.20 g/mol
LogP2.20
Rot. Bonds2

About 4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid

4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid (PubChem CID 107333295) has the molecular formula C11H8F3N3O2 and a molecular weight of 271.20 g/mol. Its IUPAC name is 4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid
PubChem CID107333295
Molecular FormulaC11H8F3N3O2
Molecular Weight271.20 g/mol
Exact Mass271.06
IUPAC Name4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid
SMILESCn1nncc1-c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F3N3O2/c1-17-9(5-15-16-17)6-2-3-7(10(18)19)8(4-6)11(12,13)14/h2-5H,1H3,(H,18,19)
InChIKeyYBIKJVFUCNEOBU-UHFFFAOYSA-N
XLogP2.20
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid (CID 107333295) is 4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid is Cn1nncc1-c1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid?
The InChIKey is YBIKJVFUCNEOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2/c1-17-9(5-15-16-17)6-2-3-7(10(18)19)8(4-6)11(12,13)14/h2-5H,1H3,(H,18,19).
What are the key properties of 4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid?
4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid has a molecular weight of 271.20 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyltriazol-4-yl)-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 107333295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).